(2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium

C36H74NO2+ — CID 122611275

IUPAC(2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)C(C)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C36H73NO2/c1-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-34(36(3,35(38)39)37(4,5)6)32-30-28-26-24-16-14-12-10-8-2/h34H,7-33H2,1-6H3/p+1
InChIKeyXYFZOEGGHXUTDC-UHFFFAOYSA-O
MW552.99 g/mol
LogP11.72
Rot. Bonds30

About (2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium

(2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium (PubChem CID 122611275) has the molecular formula C36H74NO2+ and a molecular weight of 552.99 g/mol. Its IUPAC name is (2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium
PubChem CID122611275
Molecular FormulaC36H74NO2+
Molecular Weight552.99 g/mol
Exact Mass552.57
IUPAC Name(2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)C(C)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C36H73NO2/c1-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-34(36(3,35(38)39)37(4,5)6)32-30-28-26-24-16-14-12-10-8-2/h34H,7-33H2,1-6H3/p+1
InChIKeyXYFZOEGGHXUTDC-UHFFFAOYSA-O
XLogP11.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.99
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-carboxy-3-decyltetradecan-2-yl)-trimethylazanium
CID 122612624
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
2-fluoro-3-octyl-2-undecyltetradecanoic acid
CID 175533993
2-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109
2-(2-tert-butyloctyl)propanedioic acid
CID 139415560
4-tert-butylundecanoic acid
CID 175010843
2-carboxypropan-2-yl-dimethyl-(2-methyldecyl)azanium
CID 91027514
(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2-hexylnonanoic acid
CID 18521424
2-dodecyloctacosanoic acid
CID 90897371
2-heptadecylicosanoic acid
CID 57459073

Frequently Asked Questions

What is the IUPAC name of (2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium?
The IUPAC name of (2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium (CID 122611275) is (2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium.
What is the SMILES notation for (2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium?
The canonical SMILES for (2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)C(C)(C(=O)O)[N+](C)(C)C.
What is the InChIKey of (2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium?
The InChIKey is XYFZOEGGHXUTDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H73NO2/c1-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-34(36(3,35(38)39)37(4,5)6)32-30-28-26-24-16-14-12-10-8-2/h34H,7-33H2,1-6H3/p+1.
What are the key properties of (2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium?
(2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium has a molecular weight of 552.99 g/mol, XLogP of 11.72, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-3-undecylhenicosan-2-yl)-trimethylazanium is sourced from PubChem (CID 122611275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).